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Configuring single-layer MXene nanosheet onto natural wood fiber via C-Ti-C covalent bonds for high-stability Li-S batteries
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作者 Yangyang Chen Yu Liao +5 位作者 Ying Wu Lei Li Zhen Zhang Sha Luo Yiqiang Wu Yan Qing 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期701-711,I0016,共12页
Lithium-sulfur batteries(LSBs)are considered promising candidates for next-generation battery technologies owing to their outstanding theoretical energy density and cost-effectiveness.However,the low conductivity and ... Lithium-sulfur batteries(LSBs)are considered promising candidates for next-generation battery technologies owing to their outstanding theoretical energy density and cost-effectiveness.However,the low conductivity and polysulfide shuttling effect of S cathodes severely hamper the practical performance of LSBs.Herein,in situ-generated single layer MXene nanosheet/hierarchical porous carbonized wood fiber(MX/PCWF)composites are prepared via a nonhazardous eutectic activation strategy coupled with pyrolysis-induced gas diffusion.The unique architecture,wherein single layer MXene nanosheets are constructed on carbonized wood fiber walls,ensures rapid polysulfide conversion and continuous electron transfer for redox reactions.The C-Ti-C bonds formed between MXene and PCWF can considerably expedite the conversion of polysulfides,effectively suppressing the shuttle effect.An impressive capacity of 1301.1 m A h g^(-1)at 0.5 C accompanied by remarkable stability is attained with the MX/PCWF host,as evidenced by the capacity maintenance of 722.6 m A h g^(-1)after 500 cycles.Notably,the MX/PCWF/S cathode can still deliver a high capacity of 886.8 m A h g^(-1)at a high S loading of 5.6 mg cm^(-2).The construction of two-dimensional MXenes on natural wood fiber walls offers a competitive edge over S-based cathode materials and demonstrates a novel strategy for developing high-performance batteries. 展开更多
关键词 Lithium-sulfur batteries S cathodes MXene nanosheets Wood fiber C-Ti-C bonds
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Design method of extractant for liquid-liquid extraction based on elements and chemical bonds
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作者 Yuwen Wei Chunling Zhang +4 位作者 Yue Zhang Lili Wang Li Xia Xiaoyan Sun Shuguang Xiang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第4期193-202,共10页
In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and e... In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value. 展开更多
关键词 Molecular design Element and chemical bonds Molecular simulation THERMODYNAMICS Solvent extraction
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Modulating Co-Co bonds average length in Co_(0.85)Se_(1-x)S_(x) to enhance conversion reaction for potassium storage
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作者 Daming Chen Yuchun Liu +5 位作者 Pan Feng Xiao Tao Zhiquan Huang Xiyu Zhang Min Zhou Jian Chen 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期111-121,共11页
While alloying transition metal chalcogenides(TMCs)with other chalcogen elements can effectively improve their conductivity and electrochemical properties,the optimal alloying content is still uncertain.In this study,... While alloying transition metal chalcogenides(TMCs)with other chalcogen elements can effectively improve their conductivity and electrochemical properties,the optimal alloying content is still uncertain.In this study,we study the influence of dopant concentration on the chemical bonds in TMC and reveal the associated stepwise conversion reaction mechanism for potassium ion storage.According to density function theory calculations,appropriate S-doping in Co0.85Se(Co_(0.85)Se_(1-x)S_(x))can reduce the average length of Co-Co bonds because of the electronegativity variation,which is thermodynamically favourable to the phase transition reactions.The optimal Se/S ratio(x=0.12)for the conductivity has been obtained from experimental results.When assembled as an anode in potassium-ion batteries(PIBs),the sample with optimized Se/S ratio exhibits extraordinary electrochemical performance.The rate performance(229.2 mA h g^(-1)at 10 A g^(-1))is superior to the state-of-the-art results.When assembled with Prussian blue(PB)as a cathode,the pouch cell exhibits excellent performance,demonstrating its great potential for applications.Moreover,the stepwise K+storage mechanism caused by the coexistence of S and Se is revealed by in-situ X-ray diffraction and ex-situ transmission electron microscopy techniques.Hence,this work not only provides an effective strategy to enhance the electrochemical performance of transition metal chalcogenides but also reveals the underlying mechanism for the construction of advanced electrode materials. 展开更多
关键词 Co_(0.85)Se_(1-x)S_(x) Co-Co bonds Phase transition reactions Optimal Se/s Potassium ion batteries
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Genetic Analysis of Two Novel GPI Variants Disrupting H Bonds and Localization Characteristics of 55 Gene Variants Associated with Glucose-6-phosphate Isomerase Deficiency
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作者 Bi-xin XI Si-ying LIU +3 位作者 Yu-ting XU De-dong ZHANG Qun HU Ai-guo LIU 《Current Medical Science》 SCIE CAS 2024年第2期426-434,共9页
Objective:Glucose-6-phosphate isomerase(GPI)deficiency is a rare hereditary nonspherocytic hemolytic anemia caused by GPI gene variants.This disorder exhibits wide heterogeneity in its clinical manifestations and mole... Objective:Glucose-6-phosphate isomerase(GPI)deficiency is a rare hereditary nonspherocytic hemolytic anemia caused by GPI gene variants.This disorder exhibits wide heterogeneity in its clinical manifestations and molecular characteristics,often posing challenges for precise diagnoses using conventional methods.To this end,this study aimed to identify the novel variants responsible for GPI deficiency in a Chinese family.Methods:The clinical manifestations of the patient were summarized and analyzed for GPI deficiency phenotype diagnosis.Novel compound heterozygous variants of the GPI gene,c.174C>A(p.Asn58Lys)and c.1538G>T(p.Trp513Leu),were identified using whole-exome and Sanger sequencing.The AlphaFold program and Chimera software were used to analyze the effects of compound heterozygous variants on GPI structure.Results:By characterizing 53 GPI missense/nonsense variants from previous literature and two novel missense variants identified in this study,we found that most variants were located in exons 3,4,12,and 18,with a few localized in exons 8,9,and 14.This study identified novel compound heterozygous variants associated with GPI deficiency.These pathogenic variants disrupt hydrogen bonds formed by highly conserved GPI amino acids.Conclusion:Early family-based sequencing analyses,especially for patients with congenital anemia,can help increase diagnostic accuracy for GPI deficiency,improve child healthcare,and enable genetic counseling. 展开更多
关键词 glucose-6-phosphate isomerase deficiency whole-exome sequencing compound heterozygous variants genetic characterization hydrogen bond
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Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution 被引量:1
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作者 Li Xia Yule Pan +4 位作者 Tingting Zhao Xiaoyan Sun Shaohui Tao Yushi Chen Shuguang Xiang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第5期30-38,共9页
Molecular property depends on the property, the number of the elements, and the interaction between elements(such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capaci... Molecular property depends on the property, the number of the elements, and the interaction between elements(such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound splitting.Those new methods can be used to estimate the liquid heat capacity of silicon-containing compounds,which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects. 展开更多
关键词 Thermodynamic Properties MODEL PREDICTION Elements and Chemical bonds
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Ni-catalyzed carbon–carbon bonds cleavage of mixed polyolefin plastics waste 被引量:1
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作者 Xiaoqin Si Jiali Chen +8 位作者 Zhengwei Wang Yue Hu Zhiwen Ren Rui Lu Lu Liu Jing Zhang Liwei Pan Rui Cai Fang Lu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第10期562-569,I0014,共9页
The inert carbon–carbon(C–C) bonds cleavage is a main bottleneck in the chemical upcycling of recalcitrant polyolefin plastics waste. Here we develop an efficient strategy to catalyze the complete cleavage of C–C b... The inert carbon–carbon(C–C) bonds cleavage is a main bottleneck in the chemical upcycling of recalcitrant polyolefin plastics waste. Here we develop an efficient strategy to catalyze the complete cleavage of C–C bonds in mixed polyolefin plastics over non-noble metal catalysts under mild conditions. The nickelbased catalyst involving Ni_(2)Al_(3) phase enables the direct transformation of mixed polyolefin plastics into natural gas, and the gas carbon yield reaches up to 89.6%. Reaction pathway investigation reveals that natural gas comes from the stepwise catalytic cleavage of C–C bonds in polypropylene, and the catalyst prefers catalytic cleavage of terminal C–C bond in the side-chain with the low energy barrier.Additionally, our developed approach is evaluated by the technical economic analysis for an economically competitive production process. 展开更多
关键词 Ni-based catalyst Mixed polyolefin plastics C–C bonds cleavage
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Functional zirconium phosphate nanosheets enabled transfer hydrogenolysis of aromatic ether bonds over a low usage of Ru nanocatalysts
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作者 Jinliang Song Yayun Pang +2 位作者 Chenglei Xiao Huizhen Liu Buxing Han 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第5期373-380,I0009,共9页
Catalytic hydrogenolysis of aromatic ether bonds is a highly promising strategy for upgrading lignin into small-molecule chemicals,which relies on developing innovative heterogeneous catalysts with high activity.Herei... Catalytic hydrogenolysis of aromatic ether bonds is a highly promising strategy for upgrading lignin into small-molecule chemicals,which relies on developing innovative heterogeneous catalysts with high activity.Herein,we designed porous zirconium phosphate nanosheet-supported Ru nanocatalysts(Ru/ZrPsheet)as the heterogeneous catalyst by a process combining ball milling and molten-salt(KNO_(3)).Very interestingly,the fabricated Ru/ZrPsheetshowed good catalytic performance on the transfer hydrogenolysis of various types of aromatic ether bonds contained in lignin,i.e.,4-O-5,a-O-4,β-O-4,and aryl-O-CH3,over a low Ru usage(<0.5 mol%)without using any acidic/basic additive.Detailed investigations indicated that the properties of Ru and the support were indispensable.The excellent activity of Ru/ZZrPsheetoriginated from the strong acidity and basicity of ZrPsheetand the higher electron density of metallic Ru0as well as the nanosheet structure of ZrPsheet. 展开更多
关键词 Valorization of lignin Aromatic ether bonds Transfer hydrogenolysis synergistic cooperation Zirconium phosphate nanosheets
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A Self-Healing and Nonflammable Cross-Linked Network Polymer Electrolyte with the Combination of Hydrogen Bonds and Dynamic Disulfide Bonds for Lithium Metal Batteries
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作者 Kai Chen Yuxue Sun +2 位作者 Xiaorong Zhang Jun Liu Haiming Xie 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2023年第4期106-113,共8页
The self-healing solid polymer electrolytes(SHSPEs)can spontaneously eliminate mechanical damages or micro-cracks generated during the assembly or operation of lithium-ion batteries(LIBs),significantly improving cycli... The self-healing solid polymer electrolytes(SHSPEs)can spontaneously eliminate mechanical damages or micro-cracks generated during the assembly or operation of lithium-ion batteries(LIBs),significantly improving cycling performance and extending service life of LIBs.Here,we report a novel cross-linked network SHSPE(PDDP)containing hydrogen bonds and dynamic disulfide bonds with excellent self-healing properties and nonflammability.The combination of hydrogen bonding between urea groups and the metathesis reaction of dynamic disulfide bonds endows PDDP with rapid self-healing capacity at 28°C without external stimulation.Furthermore,the addition of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide(EMIMTFSI)improves the ionic conductivity(1.13×10^(−4)S cm^(−1)at 28°C)and non-flammability of PDDP.The assembled Li/PDDP/LiFePO_(4)cell exhibits excellent cycling performance with a discharge capacity of 137 mA h g^(−1)after 300 cycles at 0.2 C.More importantly,the self-healed PDDP can recover almost the same ionic conductivity and cycling performance as the original PDDP. 展开更多
关键词 cross-linked network dynamic disulfide bonds lithium-ion batteries NONFLAMMABLE self-healing solid polymer electrolytes
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KVPO_(4)F/carbon nanocomposite with highly accessible active sites and robust chemical bonds for advanced potassium-ion batteries 被引量:1
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作者 Jianzhi Xu Liping Duan +3 位作者 Jiaying Liao Haowei Tang Jun Lin Xiaosi Zhou 《Green Energy & Environment》 SCIE EI CAS CSCD 2023年第5期1469-1478,共10页
KVPO_(4)F(KVPF)has been extensively investigated as the potential cathode material for potassium-ion batteries(PIBs)owing to its high theoretical capacity,superior operating voltage,and three-dimensional Kt conduction... KVPO_(4)F(KVPF)has been extensively investigated as the potential cathode material for potassium-ion batteries(PIBs)owing to its high theoretical capacity,superior operating voltage,and three-dimensional Kt conduction pathway.Nevertheless,the electrochemical behavior of KVPF is limited by the inherent poor electronic conductivity of the phosphate framework and unstable electrode/electrolyte interface.To address the above issues,this work proposes an infiltration-calcination method to confine the in-situ grown KVPF into the mesoporous carbon CMK-3(denoted KVPF@CMK-3).The assembled KVPF@CMK-3 nanocomposite features three-dimensional interconnected carbon channels,which not only offer abundant active sites and significantly accelerate K t/electron transport,but also prevent the growth of KVPF nanoparticle agglomerates,hence stabilizing the structure of the material.Additionally,V–F–C bonds are created at the interface of KVPF and CMK-3,which reduce the loss of F and stabilize the electrode interface.Thus,when tested as a cathode material for PIBs,the KVPF@CMK-3 nanocomposite delivers superior reversible capacitiy(103.2 mAh g^(-1) at 0.2 C),outstanding rate performance(90.1 mAh g^(-1) at 20 C),and steady cycling performance(92.2 mAh g^(-1) at 10 C and with the retention of 88.2%after 500 cycles).Moreover,its potassium storage mechanism is further examined by ex-situ XRD and ex-situ XPS techniques.The above synthetic strategy demonstrates the potential of KVPF@CMK-3 to be applied as the cathode for PIBs. 展开更多
关键词 Potassium-ion batteries CATHODE KVPO_(4)F CMK-3 V–F–C bond
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Mineral cleavage nature and surface energy: Anisotropic surface broken bonds consideration 被引量:18
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作者 高志勇 孙伟 胡岳华 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第9期2930-2937,共8页
The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation resul... The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation results, the cleavage natures of these minerals were analyzed, and the relationship between surface broken bonds density and surface energy was also established. The results show that the surface broken bonds properties could be used to predict the cleavage nature of most of minerals, and the predicted cleavage planes agree well with those reported in previous literature. Moreover, this work explored a rule that, surface broken bonds density is directly related to surface energy with determination coefficient(R2) of over 0.8, indicating that the former is a dominant factor to determine the latter. Therefore, anisotropic surface broken bonds density can be used to predict the stability of mineral surface and the reactivity of surface atoms. 展开更多
关键词 surface broken bonds CLEAVAGE surface energy pyrite SPHALERITE CASSITERITE rutile HEMATITE
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Improving the Heat Resistance ofβ-1,4 Glucanase by Introducing Disulfide Bonds
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作者 Guodong WANG Junqing WANG 《Agricultural Biotechnology》 CAS 2023年第2期32-37,共6页
Each possible pair of residues inβ-1,4 glucanase for disulfide formation was assessed using online websites,and four pairs L28C-S256C,Q41C-P278C,S122C-N163C and A184C-A215C were selected.Accordingly,four recombinant ... Each possible pair of residues inβ-1,4 glucanase for disulfide formation was assessed using online websites,and four pairs L28C-S256C,Q41C-P278C,S122C-N163C and A184C-A215C were selected.Accordingly,four recombinant plasmids pET28a(+)EccslH28,pET28a(+)EccslH41,pET28a(+)EccslH122 and pET28a(+)EccslH184 were prepared and transformed into E.coli to express the recombinant enzymes.Then analysis on enzymatic properties showed that T50 of the recombinant enzymes was increased from 10 min for EccslHt2 to 90 min for EccslH28 and 40 min for EccslH41 at 70℃,while their optimum pH value and pH stability were not affected,which proved that the introduction of disulfide bond improved the thermal stability ofβ-1,4 glucanase. 展开更多
关键词 β-1 4-Glucanase Disulfide bond Thermal stability Plasmid construction
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Reconstruction of broken Si–O–Si bonds in iron ore tailings (IOTs) in concrete 被引量:12
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作者 Juan-hong Liu Yu-cheng Zhou +1 位作者 Ai-xiang Wu Hong-jiang Wang 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2019年第10期1329-1336,共8页
This paper reports a study on the reconstruction of broken Si O Si bonds in iron ore tailings (IOTs) in concrete. Limestone and IOTs were used to investigate the influence of different types of coarse aggregates on th... This paper reports a study on the reconstruction of broken Si O Si bonds in iron ore tailings (IOTs) in concrete. Limestone and IOTs were used to investigate the influence of different types of coarse aggregates on the compressive strengths of concrete samples. The dif- ferences in interfacial transition zones (ITZs) between aggregate and paste were analyzed by scanning electron microscopy (SEM) and ener- gy-dispersive spectroscopy (EDS). Meanwhile, X-ray diffraction (XRD) and infrared spectroscopy (IR) were used to study microscopic changes in limestone and IOTs powders in a simple alkaline environment that simulated cement. The results show that the compressive strengths of IOTs concrete or paste are higher than those of limestone concrete or paste under identical conditions. The Ca/Si atom ratios in the ITZs of IOTs con- crete samples are lower than those of limestone concrete;the diffraction peak of the calcium silicate phase at 2θ = 29.5°, as well as the bands of Si O bonds shifting to lower wavenumbers, indicates reconstruction of the broken Si-O-Si bonds on the surfaces of IOTs with Ca(OH)2. 展开更多
关键词 iron ore TAILINGS broken SI O SI bonds ALKALINE environment RECONSTRUCTION
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Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires
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作者 崔建功 张霞 +1 位作者 黄永清 任晓敏 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第6期685-689,I0004,共6页
We have investigated the effect of surface dangling bonds and molecular passivation on the doping of GaAs nanowires by first-principles calculations. Results show that the positively charged surface dangling bond on G... We have investigated the effect of surface dangling bonds and molecular passivation on the doping of GaAs nanowires by first-principles calculations. Results show that the positively charged surface dangling bond on Ga atom is the most stable defect for both ultrathin and large size GaAs nanowires. It can form the trap centers of holes and then prefer to capture the holes from p-type doping. Thus it could obviously reduce the efficiency of the p-type doping. We also found that the NO2 molecule is electronegative enough to capture the unpaired electrons of surface dangling bonds, which is an ideal passivation material for the Zn-doped GaAs nanowires. 展开更多
关键词 GaAs nanowire First-principles calculation Surface dangling bonds
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Diffusive-stochastic-viscoelastic model on specific adhesion of viscoelastic solids via molecular bonds 被引量:2
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作者 Kuncheng He Long Li Jizeng Wang 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2019年第2期343-354,共12页
A diffusive-stochastic-viscoelastic model is proposed for the specific adhesion of viscoelastic solids via stochastically formed molecular bonds. In this model, we assumed that molecular level behaviours, including th... A diffusive-stochastic-viscoelastic model is proposed for the specific adhesion of viscoelastic solids via stochastically formed molecular bonds. In this model, we assumed that molecular level behaviours, including the diffusion of mobile adhesion molecules and stochastic reaction between adhesion molecules and binding sites, obey the Markovian stochastic processes, while mesoscopic deformations of the viscoelastic media are governed by continuum mechanics. Through Monte Carlo simulations of this model, we systematically investigated how the competition between time scales of molecular diffusion, reaction, and deformation creep of the solids may influence the lifetime and dynamic strength of the adhesion. We revealed that there exists an optimal characteristic time of molecule diffusion corresponding to the longest lifetime and largest adhesion strength, which is in good agreement with experimental observed characteristic time scales of molecular diffusion in cell membranes. In addition, we identified that the media viscosity can significantly increase the lifetime and dynamic strength, since the deformation creep and stress relaxation can effectively reduce the concentration of interfacial stress and increases the rebinding probability of molecular bonds. 展开更多
关键词 SPECIFIC ADHESION MOLECULAR bonds Diffusion Monte Carlo simulation CONTINUUM mechanics
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Syntheses and Crystal Structures of Two 3D Zinc(II) Compounds Involving Coordination and Hydrogen Bonds 被引量:2
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作者 CHEN Bai-Quan HAN Lei +3 位作者 WU Ben-Lai WU Ming-Yan HUANG You-Gui HONG Mao-Chun 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第5期527-532,共6页
Two zinc(Ⅱ) compounds, [Zn(L)(H2O)2]n 1 and [Zn(4,4'-bpy)(H2O)4](L) 2 (H2L = trans,trans-1,3 butadiene 1,4-dicarboxylic acid), were synthesized by hydrothermal methods and characterized by single-cryst... Two zinc(Ⅱ) compounds, [Zn(L)(H2O)2]n 1 and [Zn(4,4'-bpy)(H2O)4](L) 2 (H2L = trans,trans-1,3 butadiene 1,4-dicarboxylic acid), were synthesized by hydrothermal methods and characterized by single-crystal X-ray diffraction analyses. Compound 1 crystallizes in monoclinic, space group C2/c with a=15.4970(16), b = 5.4976(6), c = 10.7113(12) A, β=96.298(6)°, C6H8O6Zn, Mr = 241.50, V = 907.06(17) A^3, Z = 4, D, = 1.768 g/cm^3, F(000) = 488,μ = 2.703 mm^-1, S = 1.060, the final R = 0.0256 and wR = 0.0660 for 968 observed reflections with Ⅰ 〉 2σ(Ⅰ). Compound 2 crystallizes in triclinic, space group P1^- with a = 6.915(2), b = 7.166(2), c = 10.363(3) A, α = 73.250(4), β = 84.429(4), γ = 61.605(3)°, C16H2ON2O8Zn, Mr = 433.70, V = 432.1 (2) A^3, Z = 1, D, = 1.667 g/cm^3, F(000) = 224 and μ= 1.471 mm^-1, S = 1.118, the final R = 0.0486 and wR = 0.1077 for 1352 observed reflections with Ⅰ〉 2σ(Ⅰ). Upon using the assembly strategy of combination of coordination polymer chains with intermolecular hydrogen bonds, three-dimensional frameworks of complexes 1 and 2 were formed. 展开更多
关键词 Zn(Ⅱ) coordination polymer hydrogen bonds crystal structure
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C-H…O Hydrogen Bonds and π…π Interaction and the Crystal and Molecular Structures of 3-Nitro-benzylideneaniline-methyl-2’ 被引量:1
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作者 胡志辉 黄忠林 张德纯 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2004年第4期376-380,共5页
The title compound (C14H12N2O2, Mr = 240.26) crystallizes in the monoclinic system, space group P21/a with a = 7.394(1), b = 21.334(3), c = 7.423(1) ? b = 89.82(1)? V = 1170.8(3) ?, Z = 4, Dc = 1.363 g/cm3, m(MoKa) = ... The title compound (C14H12N2O2, Mr = 240.26) crystallizes in the monoclinic system, space group P21/a with a = 7.394(1), b = 21.334(3), c = 7.423(1) ? b = 89.82(1)? V = 1170.8(3) ?, Z = 4, Dc = 1.363 g/cm3, m(MoKa) = 0.93 cm-1 and F(000) = 504.00. The final R and wR are 0.0440 and 0.1370 for 2153 observed reflections (I > 2s(I)), respectively. The dihedral angle between the two phenyl rings is 52.9 and that between the NO2 group and its attached ring is 3.0. In the crystal, molecules are stacked along [100] through p…p interactions. The CH…O hydrogen bond (3.403 ? 120.4? laterally connects the stacks along [010] to form networks (001) which are further anti- parallelly connected by CH…O (3.382 ? 142.9) and p…p interactions extending along [001]. Also presented here is a brief study on the CH…O hydrogen bonds in nitro-substituted benzyl-ideneanilines which can be classified into five types, namely, )5(12R, )4(21R, )8(22R, )6(12R and )7(22R, with the first three occurring more often. 展开更多
关键词 nitro-benzylideneaniline-methyl-2’ Schiff base C-H…O hydrogen bonds π…π interaction molecular structure crystal structure
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Synthesis and Crystal Structure of a Three-dimensional Manganese(Ⅱ)Complex Constructed via Covalent and Hydrogen Bonds 被引量:1
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作者 WANGRui-Hu ChenLi-Hua 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2003年第1期50-54,共5页
The assembly of 1,4-benzenedicarboxylic acid (H2bdc), 4,4?bipyridine (4,4?bipy), trimethyltin chloride and MnBr24H2O in hydrothermal conditions gave rise to a hydrogen-bonded three-dimensional complex {[Mn(4,4?bipy)4H... The assembly of 1,4-benzenedicarboxylic acid (H2bdc), 4,4?bipyridine (4,4?bipy), trimethyltin chloride and MnBr24H2O in hydrothermal conditions gave rise to a hydrogen-bonded three-dimensional complex {[Mn(4,4?bipy)4H2O](bdc)}n which has been characterized by single- crystal X-ray diffraction. The complex crystallizes in the monoclinic system, space group P2/n with a = 7.0001(2), b = 11.5540(3), c = 11.4192(1) ? = 101.754(2)? V = 904.21(4) 3, Z = 2, C18H20MnN2O8, Mr = 447.30, Dc = 1.643 g/cm3, F(000) = 462 and m(MoK? = 0.783 mm-1. The final R and wR are 0.0499 and 0.1301, respectively for 1335 observed reflections with I ≥ 2(I). The Mn (Ⅱ) is six-coordinated in a distorted octahedral geometry. 4,4?Bipyridine in a m-bridge mode links [Mn(H2O)4]2+ into a linear cation chain. bdc acts as a counter anion and links the linear chains into a three-dimensional structure through hydrogen bonds. 展开更多
关键词 manganese (Ⅱ) complex crystal structure synthesis hydrogen bonds
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Price distortions and municipal bonds premiums:evidence from Switzerland 被引量:1
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作者 Darko B.Vukovic Carlos J.Rincon Moinak Maiti 《Financial Innovation》 2021年第1期1359-1379,共21页
This study examines the pricing of municipal bonds before and after a currency shock in Switzerland.Two approaches are used to decompose the municipal to treasuries bond spreads into liquidity,maturity,and default ris... This study examines the pricing of municipal bonds before and after a currency shock in Switzerland.Two approaches are used to decompose the municipal to treasuries bond spreads into liquidity,maturity,and default risk premiums.The first approach is the model of the cross-sectional instrumental variables,and the second approach is the model of the instrumental variables with panel data.This study examines the composition of spreads for both approaches,in three scenarios:before,throughout,and after the currency shock.The study performed Durbin-Wu-Hausman tests for each decisive model to verify endogeneity issues,including the Lagrangian Multiplier test,the Cragg-Donald Wald F statistic to confirm the relationship of instrumental and endogenous variables,and the structural break test(Bai-Perron test)to determine the existence of structural breaks in bond distortions.This study finds that the currency price distortions of the Swiss franc in January 2015 made long-run changes in the composition of the municipal bond spreads.This research contributes to the understanding of municipal bond pricing by showing that default risk accounts for a large portion of the municipal bond spread,while maturity risk plays a lesser role.According to our empirical findings,unexpected large currency price shocks may have long-term implications on the municipal bond spreads. 展开更多
关键词 Municipal bonds Risk premiums Bond spreads Price distortions
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Portfolio optimization of credit risky bonds: a semi-Markov process approach 被引量:1
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作者 Puneet Pasricha Dharmaraja Selvamuthu +1 位作者 Guglielmo D’Amico Raimondo Manca 《Financial Innovation》 2020年第1期456-469,共14页
This article presents a semi-Markov process based approach to optimally select a portfolio consisting of credit risky bonds.The criteria to optimize the credit portfolio is based on l_(∞)-norm risk measure and the pr... This article presents a semi-Markov process based approach to optimally select a portfolio consisting of credit risky bonds.The criteria to optimize the credit portfolio is based on l_(∞)-norm risk measure and the proposed optimization model is formulated as a linear programming problem.The input parameters to the optimization model are rate of returns of bonds which are obtained using credit ratings assuming that credit ratings of bonds follow a semi-Markov process.Modeling credit ratings by semi-Markov processes has several advantages over Markov chain models,i.e.,it addresses the ageing effect present in the credit rating dynamics.The transition probability matrices generated by semi-Markov process and initial credit ratings are used to generate rate of returns of bonds.The empirical performance of the proposed model is analyzed using the real data.Further,comparison of the proposed approach with the Markov chain approach is performed by obtaining the efficient frontiers for the two models. 展开更多
关键词 Semi-Markov process Credit ratings Credit risky bonds Portfolio optimization Min-max absolute deviation
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The Pricing of Convertible Bonds with a Call Provision 被引量:3
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作者 Bin Zhang Dianli Zhao 《Journal of Applied Mathematics and Physics》 2016年第6期1124-1130,共7页
This paper deals with the pricing of convertible bond with call provision based on the traditional B-S formula. By applying the principle of no arbitrage, the partial differential equation for the bond is established ... This paper deals with the pricing of convertible bond with call provision based on the traditional B-S formula. By applying the principle of no arbitrage, the partial differential equation for the bond is established with identified boundary conditions, which solution results in the closed form of the pricing formula. 展开更多
关键词 Convertible bonds Call Provision B-S Formula
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